GENERAL INFO
| Title: | oxytetracycline_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452191 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H23N2O9 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H41 | 0.962487 |
| O1 | C14 | 1.415793 |
| O2 | C15 | 1.406386 |
| O2 | H42 | 0.962230 |
| O3 | C17 | 1.428858 |
| O3 | H43 | 0.963314 |
| O4 | C19 | 1.222249 |
| O5 | H51 | 1.030210 |
| O5 | C20 | 1.290489 |
| O6 | C23 | 1.260542 |
| O7 | C22 | 1.226596 |
| O8 | C30 | 1.319036 |
| O8 | H56 | 1.036874 |
| O9 | C31 | 1.249173 |
| N10 | C28 | 1.439722 |
| N10 | C29 | 1.438716 |
| N10 | C16 | 1.440252 |
| N11 | H54 | 1.012546 |
| N11 | H55 | 1.003562 |
| N11 | C31 | 1.334115 |
| C12 | H34 | 1.095873 |
| C12 | C15 | 1.530011 |
| C12 | C16 | 1.541975 |
| C12 | C14 | 1.540673 |
| C13 | C14 | 1.539588 |
| C13 | C17 | 1.547345 |
| C13 | H35 | 1.095349 |
| C13 | C18 | 1.510293 |
| C14 | H36 | 1.099824 |
| C15 | C20 | 1.511255 |
| C15 | C19 | 1.563838 |
| C16 | H37 | 1.098751 |
| C16 | C22 | 1.528653 |
| C17 | C25 | 1.527091 |
| C17 | C21 | 1.512620 |
| C18 | C23 | 1.401783 |
| C18 | C19 | 1.426013 |
| C20 | C24 | 1.383628 |
| C21 | C27 | 1.389982 |
| C21 | C26 | 1.392623 |
| C22 | C24 | 1.447359 |
| C23 | C26 | 1.488750 |
| C24 | C31 | 1.467014 |
| C25 | H40 | 1.092035 |
| C25 | H38 | 1.090425 |
| C25 | H39 | 1.089059 |
| C26 | C30 | 1.413749 |
| C27 | H44 | 1.081958 |
| C27 | C32 | 1.390360 |
| C28 | H47 | 1.090895 |
| C28 | H45 | 1.096521 |
| C28 | H46 | 1.093954 |
| C29 | H49 | 1.090287 |
| C29 | H48 | 1.097829 |
| C29 | H50 | 1.093278 |
| C30 | C33 | 1.399710 |
| C32 | C33 | 1.379262 |
| C32 | H52 | 1.083672 |
| C33 | H53 | 1.082638 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1638.99958042 | Eh |
| Nuclear Repulsion | 3814.54662703 | Eh |
| Electronic Energy | -5453.54620745 | Eh |
| One Electron Energy | -9859.43135935 | Eh |
| Two Electron Energy | 4405.88515190 | Eh |
| Potential Energy | -3271.43766824 | Eh |
| Kinetic Energy | 1632.43808782 | Eh |
| Virial Ratio | 2.00401944 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.99845 | 11.27082 | 0.27237 |
| y | -5.34817 | 5.16137 | -0.18680 |
| z | 17.63688 | -15.31239 | 2.32449 |
| μ [Debye] | 5.96773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1638.99958042 | Eh |
| Dispersion correction | -0.03781028 | Eh |
| Final Single Point Energy | -1639.03739071 | Eh |
| Nuclear Repulsion | 3814.54662703 | Eh |
Report data
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